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Bromoxynil Octanoate
CAS: 1689-99-2 | C15H17Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1689-99-2
Molecular Formula:
C15H17Br2NO2
Molecular Mass:
403.11 g/mol
Names and Synonyms:
Bromoxynil Octanoate
Octanoic acid, 2,6-dibromo-4-cyanophenyl ester
Octanoic acid, ester with 3,5-dibromo-4-hydroxybenzonitrile
Bromoxynil octanoate
Bromoxynil n-octanoyl ester
3,5-Dibromo-4-n-octanoyloxybenzonitrile
Bromoxynil octanoic acid ester
4-Cyano-2,6-dibromophenyl octanoate
3,5-Dibromo-4-octanoyloxybenzonitrile
NPH 1320
2,6-Dibromo-4-cyanophenyl octanoate
3,5-Dibromo-4-hydroxybenzonitrile octanoate ester
Brominal W
Buctril
Certrol B
Bromotril
Buctril 33.4EC
Identifiers:
SMILES:
CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
InChI:
InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
Key Properties
Melting Point
45.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.11 g/mol | CAS Common Chemistry |
| 403.11400000000003 g/mol | RDKit | |
| 400.962602984 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=C(OC(=O)CCCCCCC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQKWXTIYGWPGOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | Bromoxynil octanoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 5.349180000000004 | RDKit |
| Molar Refractivity | 85.56800000000004 | RDKit |
